4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate

C98H126O20 — CID 159086926

IUPAC4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCCOC(=O)/C=C/c1ccccc1.COCCCCOC(=O)/C=C/c1ccccc1.COCCCOC(=O)/C=C/c1ccccc1.COCCOC(=O)/C=C/c1ccccc1.COCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24O2.C16H22O3.C15H20O3.C14H18O3.C13H16O3.C12H14O3.C11H12O3/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16;1-18-13-7-2-3-8-14-19-16(17)12-11-15-9-5-4-6-10-15;1-17-12-6-3-7-13-18-15(16)11-10-14-8-4-2-5-9-14;1-16-11-5-6-12-17-14(15)10-9-13-7-3-2-4-8-13;1-15-10-5-11-16-13(14)9-8-12-6-3-2-4-7-12;1-14-9-10-15-12(13)8-7-11-5-3-2-4-6-11;1-13-9-14-11(12)8-7-10-5-3-2-4-6-10/h7-9,11-14H,2-6,10,15H2,1H3;4-6,9-12H,2-3,7-8,13-14H2,1H3;2,4-5,8-11H,3,6-7,12-13H2,1H3;2-4,7-10H,5-6,11-12H2,1H3;2-4,6-9H,5,10-11H2,1H3;2-8H,9-10H2,1H3;2-8H,9H2,1H3/b14-13+;12-11+;11-10+;10-9+;9-8+;2*8-7+
InChIKeyKBOABSUKAJDKNM-ANVVEPIISA-N
MW1624.07 g/mol
LogP19.80
Rot. Bonds48

About 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate

4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate (PubChem CID 159086926) has the molecular formula C98H126O20 and a molecular weight of 1624.07 g/mol. Its IUPAC name is 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate
PubChem CID159086926
Molecular FormulaC98H126O20
Molecular Weight1624.07 g/mol
Exact Mass1622.88
IUPAC Name4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCCOC(=O)/C=C/c1ccccc1.COCCCCOC(=O)/C=C/c1ccccc1.COCCCOC(=O)/C=C/c1ccccc1.COCCOC(=O)/C=C/c1ccccc1.COCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24O2.C16H22O3.C15H20O3.C14H18O3.C13H16O3.C12H14O3.C11H12O3/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16;1-18-13-7-2-3-8-14-19-16(17)12-11-15-9-5-4-6-10-15;1-17-12-6-3-7-13-18-15(16)11-10-14-8-4-2-5-9-14;1-16-11-5-6-12-17-14(15)10-9-13-7-3-2-4-8-13;1-15-10-5-11-16-13(14)9-8-12-6-3-2-4-7-12;1-14-9-10-15-12(13)8-7-11-5-3-2-4-6-11;1-13-9-14-11(12)8-7-10-5-3-2-4-6-10/h7-9,11-14H,2-6,10,15H2,1H3;4-6,9-12H,2-3,7-8,13-14H2,1H3;2,4-5,8-11H,3,6-7,12-13H2,1H3;2-4,7-10H,5-6,11-12H2,1H3;2-4,6-9H,5,10-11H2,1H3;2-8H,9-10H2,1H3;2-8H,9H2,1H3/b14-13+;12-11+;11-10+;10-9+;9-8+;2*8-7+
InChIKeyKBOABSUKAJDKNM-ANVVEPIISA-N
XLogP19.80
TPSA239.48 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds48
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001624.07
LogP ≤ 519.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
4-O-(2-methoxyethyl) 1-O-undecyl (E)-but-2-enedioate
CID 91693792
octyl 3-phenylprop-2-eneperoxoate
CID 175284164
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
3-(2-methoxyphenoxy)propyl (E)-3-phenylprop-2-enoate
CID 5357048

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate (CID 159086926) is 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate is CCCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCCOC(=O)/C=C/c1ccccc1.COCCCCOC(=O)/C=C/c1ccccc1.COCCCOC(=O)/C=C/c1ccccc1.COCCOC(=O)/C=C/c1ccccc1.COCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate?
The InChIKey is KBOABSUKAJDKNM-ANVVEPIISA-N. The full InChI is InChI=1S/C17H24O2.C16H22O3.C15H20O3.C14H18O3.C13H16O3.C12H14O3.C11H12O3/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16;1-18-13-7-2-3-8-14-19-16(17)12-11-15-9-5-4-6-10-15;1-17-12-6-3-7-13-18-15(16)11-10-14-8-4-2-5-9-14;1-16-11-5-6-12-17-14(15)10-9-13-7-3-2-4-8-13;1-15-10-5-11-16-13(14)9-8-12-6-3-2-4-7-12;1-14-9-10-15-12(13)8-7-11-5-3-2-4-6-11;1-13-9-14-11(12)8-7-10-5-3-2-4-6-10/h7-9,11-14H,2-6,10,15H2,1H3;4-6,9-12H,2-3,7-8,13-14H2,1H3;2,4-5,8-11H,3,6-7,12-13H2,1H3;2-4,7-10H,5-6,11-12H2,1H3;2-4,6-9H,5,10-11H2,1H3;2-8H,9-10H2,1H3;2-8H,9H2,1H3/b14-13+;12-11+;11-10+;10-9+;9-8+;2*8-7+.
What are the key properties of 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate?
4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate has a molecular weight of 1624.07 g/mol, XLogP of 19.80, 48 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 159086926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).